4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile

C17H24N2O — CID 64741066

IUPAC4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
SMILESCCC1CCCC(NCC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H24N2O/c1-2-13-4-3-5-16(10-13)19-12-17(20)15-8-6-14(11-18)7-9-15/h6-9,13,16-17,19-20H,2-5,10,12H2,1H3
InChIKeyBOUAOPWYRBNBGQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile

4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile (PubChem CID 64741066) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
PubChem CID64741066
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile
SMILESCCC1CCCC(NCC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H24N2O/c1-2-13-4-3-5-16(10-13)19-12-17(20)15-8-6-14(11-18)7-9-15/h6-9,13,16-17,19-20H,2-5,10,12H2,1H3
InChIKeyBOUAOPWYRBNBGQ-UHFFFAOYSA-N
XLogP3.15
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile (CID 64741066) is 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile is CCC1CCCC(NCC(O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile?
The InChIKey is BOUAOPWYRBNBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-13-4-3-5-16(10-13)19-12-17(20)15-8-6-14(11-18)7-9-15/h6-9,13,16-17,19-20H,2-5,10,12H2,1H3.
What are the key properties of 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile?
4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethylcyclohexyl)amino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 64741066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).